(4-bromo-2-propan-2-ylphenyl) 4-(2-methylpropoxy)benzoate

C20H23BrO3 — CID 17188163

IUPAC(4-bromo-2-propan-2-ylphenyl) 4-(2-methylpropoxy)benzoate
SMILESCC(C)COc1ccc(C(=O)Oc2ccc(Br)cc2C(C)C)cc1
InChIInChI=1S/C20H23BrO3/c1-13(2)12-23-17-8-5-15(6-9-17)20(22)24-19-10-7-16(21)11-18(19)14(3)4/h5-11,13-14H,12H2,1-4H3
InChIKeyGNQXBVNMRCKLMV-UHFFFAOYSA-N
MW391.31 g/mol
LogP5.83
Rot. Bonds6

About (4-bromo-2-propan-2-ylphenyl) 4-(2-methylpropoxy)benzoate

(4-bromo-2-propan-2-ylphenyl) 4-(2-methylpropoxy)benzoate (PubChem CID 17188163) has the molecular formula C20H23BrO3 and a molecular weight of 391.31 g/mol. Its IUPAC name is (4-bromo-2-propan-2-ylphenyl) 4-(2-methylpropoxy)benzoate.

Molecular Properties

Compound Name(4-bromo-2-propan-2-ylphenyl) 4-(2-methylpropoxy)benzoate
PubChem CID17188163
Molecular FormulaC20H23BrO3
Molecular Weight391.31 g/mol
Exact Mass390.08
IUPAC Name(4-bromo-2-propan-2-ylphenyl) 4-(2-methylpropoxy)benzoate
SMILESCC(C)COc1ccc(C(=O)Oc2ccc(Br)cc2C(C)C)cc1
InChIInChI=1S/C20H23BrO3/c1-13(2)12-23-17-8-5-15(6-9-17)20(22)24-19-10-7-16(21)11-18(19)14(3)4/h5-11,13-14H,12H2,1-4H3
InChIKeyGNQXBVNMRCKLMV-UHFFFAOYSA-N
XLogP5.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.31
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

3-bromo-4-[4-(2-methylpropoxy)benzoyl]oxybenzoic acid
CID 54854552
(4-bromo-2-propan-2-ylphenyl) 3-bromo-4-butoxybenzoate
CID 17188174
(4-bromo-2-propan-2-ylphenyl) 3-bromo-4-methylbenzoate
CID 17188150
(4-bromophenyl) 3-bromo-4-(2-methylpropoxy)benzoate
CID 23012747
(4-bromo-2-methylphenyl) 4-(3-methylbutoxy)benzoate
CID 23011775
(2,4-dibromo-6-methylphenyl) 4-(2-methylpropoxy)benzoate
CID 23011591
(2,4-dibromophenyl) 4-butoxybenzoate
CID 23011527
[4-(2-methylpropoxycarbonyl)phenyl] 4-(2-methylpropoxy)benzoate
CID 17149614
naphthalen-1-yl 4-(2-methylpropoxy)benzoate
CID 23011607
(2-formylphenyl) 4-(2-methylpropoxy)benzoate
CID 23011622
(4-bromo-2-propan-2-ylphenyl) 2-(4-nitrophenoxy)acetate
CID 17188148
(4-bromo-2-propan-2-ylphenyl) 2-bromobenzoate
CID 17188126

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-propan-2-ylphenyl) 4-(2-methylpropoxy)benzoate?
The IUPAC name of (4-bromo-2-propan-2-ylphenyl) 4-(2-methylpropoxy)benzoate (CID 17188163) is (4-bromo-2-propan-2-ylphenyl) 4-(2-methylpropoxy)benzoate.
What is the SMILES notation for (4-bromo-2-propan-2-ylphenyl) 4-(2-methylpropoxy)benzoate?
The canonical SMILES for (4-bromo-2-propan-2-ylphenyl) 4-(2-methylpropoxy)benzoate is CC(C)COc1ccc(C(=O)Oc2ccc(Br)cc2C(C)C)cc1.
What is the InChIKey of (4-bromo-2-propan-2-ylphenyl) 4-(2-methylpropoxy)benzoate?
The InChIKey is GNQXBVNMRCKLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrO3/c1-13(2)12-23-17-8-5-15(6-9-17)20(22)24-19-10-7-16(21)11-18(19)14(3)4/h5-11,13-14H,12H2,1-4H3.
What are the key properties of (4-bromo-2-propan-2-ylphenyl) 4-(2-methylpropoxy)benzoate?
(4-bromo-2-propan-2-ylphenyl) 4-(2-methylpropoxy)benzoate has a molecular weight of 391.31 g/mol, XLogP of 5.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-propan-2-ylphenyl) 4-(2-methylpropoxy)benzoate is sourced from PubChem (CID 17188163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).